1-[(3Z)-3-(8-bromo-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol

C27H26BrClN2O2 — CID 18675751

IUPAC1-[(3Z)-3-(8-bromo-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol
SMILESOC1(c2ccc(Cl)cc2)CCN(CC/C=C2/Cc3cc(Br)ccc3Oc3ncccc32)CC1
InChIInChI=1S/C27H26BrClN2O2/c28-22-7-10-25-20(18-22)17-19(24-4-1-13-30-26(24)33-25)3-2-14-31-15-11-27(32,12-16-31)21-5-8-23(29)9-6-21/h1,3-10,13,18,32H,2,11-12,14-17H2/b19-3-
InChIKeyFDWGNEYXHUDEPN-OQOIWIOPSA-N
MW525.87 g/mol
LogP6.60
Rot. Bonds4

About 1-[(3Z)-3-(8-bromo-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol

1-[(3Z)-3-(8-bromo-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol (PubChem CID 18675751) has the molecular formula C27H26BrClN2O2 and a molecular weight of 525.87 g/mol. Its IUPAC name is 1-[(3Z)-3-(8-bromo-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[(3Z)-3-(8-bromo-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol
PubChem CID18675751
Molecular FormulaC27H26BrClN2O2
Molecular Weight525.87 g/mol
Exact Mass524.09
IUPAC Name1-[(3Z)-3-(8-bromo-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol
SMILESOC1(c2ccc(Cl)cc2)CCN(CC/C=C2/Cc3cc(Br)ccc3Oc3ncccc32)CC1
InChIInChI=1S/C27H26BrClN2O2/c28-22-7-10-25-20(18-22)17-19(24-4-1-13-30-26(24)33-25)3-2-14-31-15-11-27(32,12-16-31)21-5-8-23(29)9-6-21/h1,3-10,13,18,32H,2,11-12,14-17H2/b19-3-
InChIKeyFDWGNEYXHUDEPN-OQOIWIOPSA-N
XLogP6.60
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.87
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-3-(8-bromo-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol?
The IUPAC name of 1-[(3Z)-3-(8-bromo-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol (CID 18675751) is 1-[(3Z)-3-(8-bromo-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol.
What is the SMILES notation for 1-[(3Z)-3-(8-bromo-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol?
The canonical SMILES for 1-[(3Z)-3-(8-bromo-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol is OC1(c2ccc(Cl)cc2)CCN(CC/C=C2/Cc3cc(Br)ccc3Oc3ncccc32)CC1.
What is the InChIKey of 1-[(3Z)-3-(8-bromo-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol?
The InChIKey is FDWGNEYXHUDEPN-OQOIWIOPSA-N. The full InChI is InChI=1S/C27H26BrClN2O2/c28-22-7-10-25-20(18-22)17-19(24-4-1-13-30-26(24)33-25)3-2-14-31-15-11-27(32,12-16-31)21-5-8-23(29)9-6-21/h1,3-10,13,18,32H,2,11-12,14-17H2/b19-3-.
What are the key properties of 1-[(3Z)-3-(8-bromo-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol?
1-[(3Z)-3-(8-bromo-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol has a molecular weight of 525.87 g/mol, XLogP of 6.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-3-(8-bromo-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol is sourced from PubChem (CID 18675751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).